ethyl 2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetate

C19H28FNO2 — CID 66993368

IUPACethyl 2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(C(c2ccc(F)cc2)N(C)C)CC1
InChIInChI=1S/C19H28FNO2/c1-4-23-18(22)13-14-5-7-15(8-6-14)19(21(2)3)16-9-11-17(20)12-10-16/h9-12,14-15,19H,4-8,13H2,1-3H3
InChIKeyAMGVUXPSPGRAAE-UHFFFAOYSA-N
MW321.44 g/mol
LogP4.19
Rot. Bonds6

About ethyl 2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetate

ethyl 2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetate (PubChem CID 66993368) has the molecular formula C19H28FNO2 and a molecular weight of 321.44 g/mol. Its IUPAC name is ethyl 2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetate
PubChem CID66993368
Molecular FormulaC19H28FNO2
Molecular Weight321.44 g/mol
Exact Mass321.21
IUPAC Nameethyl 2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(C(c2ccc(F)cc2)N(C)C)CC1
InChIInChI=1S/C19H28FNO2/c1-4-23-18(22)13-14-5-7-15(8-6-14)19(21(2)3)16-9-11-17(20)12-10-16/h9-12,14-15,19H,4-8,13H2,1-3H3
InChIKeyAMGVUXPSPGRAAE-UHFFFAOYSA-N
XLogP4.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetate (CID 66993368) is ethyl 2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetate is CCOC(=O)CC1CCC(C(c2ccc(F)cc2)N(C)C)CC1.
What is the InChIKey of ethyl 2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetate?
The InChIKey is AMGVUXPSPGRAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO2/c1-4-23-18(22)13-14-5-7-15(8-6-14)19(21(2)3)16-9-11-17(20)12-10-16/h9-12,14-15,19H,4-8,13H2,1-3H3.
What are the key properties of ethyl 2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetate?
ethyl 2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetate has a molecular weight of 321.44 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetate is sourced from PubChem (CID 66993368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).